1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone

C9H18N2O3S — CID 103810948

IUPAC1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
SMILESCCNCC(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-2-10-8-9(12)11-4-3-6-15(13,14)7-5-11/h10H,2-8H2,1H3
InChIKeyGDHOQQBYQFFFBZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.76
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone (PubChem CID 103810948) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
PubChem CID103810948
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
SMILESCCNCC(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-2-10-8-9(12)11-4-3-6-15(13,14)7-5-11/h10H,2-8H2,1H3
InChIKeyGDHOQQBYQFFFBZ-UHFFFAOYSA-N
XLogP-0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylamino)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 78928308
3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
CID 103810943
2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 114083427
(2R)-2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)pentan-1-one
CID 103796728
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride
CID 141282424
2-(2-ethylbutylamino)-1-piperidin-1-ylethanone
CID 115756524
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
CID 62230712
1-(4-tert-butylpiperidin-1-yl)-2-(ethylamino)ethanone
CID 62084699
1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone
CID 43615246
(1-aminocyclopentyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103796726
2-(ethylamino)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 60672816
1-(azepan-1-yl)-2-(2-methylbutylamino)ethanone
CID 62691599

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone (CID 103810948) is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone is CCNCC(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone?
The InChIKey is GDHOQQBYQFFFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-2-10-8-9(12)11-4-3-6-15(13,14)7-5-11/h10H,2-8H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone?
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone has a molecular weight of 234.32 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone is sourced from PubChem (CID 103810948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).